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  • Resultat 1-10 av 475
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  • Grigoriev, A., et al. (författare)
  • Electron transport in stretched monoatomic gold wires
  • 2006
  • Ingår i: Physical Review Letters. - 0031-9007. ; 97:23, s. 236807
  • Tidskriftsartikel (refereegranskat)abstract
    • The conductance of monoatomic gold wires containing 3-7 gold atoms has been obtained from ab initio calculations. The transmission is found to vary significantly depending on the wire stretching and the number of incorporated atoms. Such oscillations are determined by the electronic structure of the one-dimensional (1D) part of the wire between the contacts. Our results indicate that the conductivity of 1D wires can be suppressed without breaking the contact.
  • Belonoshko, Anatoly B., et al. (författare)
  • Quasi ab initio molecular dynamic study of Cu melting
  • 2000
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121. ; 61:6, s. 3838-3844
  • Tidskriftsartikel (refereegranskat)abstract
    • We have investigated the melting of Cu theoretically by means of a molecular dynamic method employing the Sutton-Chen model for the interatomic interaction. This interaction has been fitted to reproduce results from first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method for the bcc, fee, hcp, and liquid configurations. No experimental data were used to tune the potential. A large number of properties including equation of state, melting temperature, high-pressure melting curve, change of volume and entropy at melting, liquid structure, diffusion coefficient in liquid, and vacancy formation energy are all in good agreement with experimental data. Inclusion of the full potential energy of a liquid configuration in the fitting procedure is critical for obtaining good agreement with experiment. Different ways to calculate the melting transition are shown to produce very different results. The use of a large number of particles in combination with the solid-liquid interface as an initial configuration in the simulation is essential in order to obtain the correct melting temperatures.
  • Isaeva, E. I., et al. (författare)
  • Ab initio phonon calculations for Ll(2) Ni3Al and B2NiAl
  • 2004
  • Ingår i: Solid State Communications. - 0038-1098. ; 129:12, s. 809-814
  • Tidskriftsartikel (refereegranskat)abstract
    • The phonon spectra and phonon density of states of the Ni3Al and NiAl intermetallic compounds are calculated from first principles using the linear response method in conjunction with ultrasoft pseudopotentials. The calculated phonon dispersion curves are in good agreement with available experimental results from inelastic neutron scattering.
  • Skorodumova, N. V., et al. (författare)
  • Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles
  • 2001
  • Ingår i: PHYSICAL REVIEW B. ; 64
  • Tidskriftsartikel (refereegranskat)abstract
    • First-principles electronic structure calculations of cerium oxide in two forms, CeO2 and Ce2O3, are Presented. The 4f state of Ce is treated as a part of the inner core in Ce2O3 and as a valence-band-like state in CeO2,. The calculated ground-state and magnetic properties of the Ce (III) oxide are shown to be in agreement with available experimental data as well as the calculated ground-state and optical properties of Ce (IV) dioxide. The nature of the bonding in cerium oxide is discussed on the basis of an analysis of the charge-density and electron localization function distributions and described as a polarized ionic bond in both oxides.
  • Vitos, Levente, et al. (författare)
  • Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory
  • 2006
  • Ingår i: Acta Materialia. - 1359-6454. ; 54:14, s. 3821-3826
  • Tidskriftsartikel (refereegranskat)abstract
    • The stacking fault energy (SFE) of austenitic stainless steels has been determined using a quantum mechanical first-principles approach. We identify the electronic, magnetic and volume effects responsible for the compositional dependence of the SFE. We find that both the alloying element and the composition of the host material are important for understanding the alloying effects. Our results show that no simple and universally valid composition equations exist for the SEE.
  • Vitos, Levente, et al. (författare)
  • Stacking fault energy and magnetism in austenitic stainless steels
  • 2008
  • Ingår i: Physica Scripta. - Institute of Physics (IOP). - 0031-8949. ; 77:6
  • Tidskriftsartikel (refereegranskat)abstract
    • The stacking fault energies are used to illustrate the footprint of magnetism on the mechanical properties of Fe-Cr-Ni alloys forming the basis of austenitic stainless steels. We find that the usual chemical effects of alloying additions are accompanied by major magnetic effects, which stabilize the most common industrial alloy steels at normal service temperatures. We suggest that part of the uncertainties associated with the experimental data on the stacking fault energies are due to the strong concentration and temperature dependence originating from the persisting local magnetic moments.
  • Abrikosov, I. A., et al. (författare)
  • Valence-band hybridization and core level shifts in random Ag-Pd alloys
  • 2001
  • Ingår i: Physical Review Letters. - 0031-9007. ; 8717:17
  • Tidskriftsartikel (refereegranskat)abstract
    • First-principles calculations of the core-level binding energy shifts (CLS) for 3d inner-core electrons of Ag and Pd in fcc Ag-Pd alloy were carried out within the complete screening picture, which includes both initial and final state effects. These allo
  • Ahuja, R., et al. (författare)
  • Electronic and optical properties of lead iodide
  • 2002
  • Ingår i: Journal of Applied Physics. - 0021-8979. ; 92:12, s. 7219-7224
  • Tidskriftsartikel (refereegranskat)abstract
    • Electronic and optical properties of lead iodide were studied experimentally using absorption, transmission, ellipsometry, and theoretically using a full-potential linear muffin-tin-orbital method. The samples were mounted in a closed-cycle helium refrigeration system and studied at temperatures between 10 and 300 K. Band-gap energy of lead iodide was measured as a function of temperature using optical absorption. Calculations showed that there was a small anisotropy in optical properties of lead iodide, and dielectric function calculations agreed well with experiments.
  • Ahuja, Rajeev, et al. (författare)
  • Optical properties of 4H-SiC
  • 2002
  • Ingår i: Journal of Applied Physics. - 0021-8979. ; 91:3, s. 2099-2103
  • Tidskriftsartikel (refereegranskat)abstract
    • The optical band gap energy and the dielectric functions of n-type 4H-SiC have been investigated experimentally by transmission spectroscopy and spectroscopic ellipsometry and theoretically by an ab initio full-potential linear muffin-tin-orbital method. We present the real and imaginary parts of the dielectric functions, resolved into the transverse and longitudinal photon moment a, and we show that the anisotropy is small in 4H-SiC. The measurements and the calculations fall closely together in a wide range of energies. © 2002 American Institute of Physics.
  • Andersson, David A., et al. (författare)
  • Redox properties of CeO2-MO2 MO2 (M=Ti, Zr, Hf or Th) solid solutions from first principles calculations
  • 2007
  • Ingår i: Applied Physics Letters. - 0003-6951. ; 90:3, s. 031909
  • Tidskriftsartikel (refereegranskat)abstract
    • The authors have used density functional theory calculations to investigate how the redox thermodynamics and kinetics of CeO2 are influenced by forming solid solutions with TiO2, ZrO2, HfO2, and ThO2. Reduction is facilitated by dissolving TiO2 (largest improvement), HfO2, or ZrO2 (least improvement), while ThO2 makes reduction slightly more difficult. The migration barrier is much lower in the neighborhood of a Ti (largest decrease), Hf, or Zr (least decrease), while the binding energy of solute ions and vacancies increases in the same sequence. They rationalize the properties of ceria solid solutions in terms of defect cluster relaxations.
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